6-amino-7-(2,6-dibromoanilino)-3H-quinazolin-4-one

C14H10Br2N4O — CID 136697016

IUPAC6-amino-7-(2,6-dibromoanilino)-3H-quinazolin-4-one
SMILESNc1cc2c(=O)[nH]cnc2cc1Nc1c(Br)cccc1Br
InChIInChI=1S/C14H10Br2N4O/c15-8-2-1-3-9(16)13(8)20-12-5-11-7(4-10(12)17)14(21)19-6-18-11/h1-6,20H,17H2,(H,18,19,21)
InChIKeyROXXNQOJULSIHX-UHFFFAOYSA-N
MW410.07 g/mol
LogP3.77
Rot. Bonds2

About 6-amino-7-(2,6-dibromoanilino)-3H-quinazolin-4-one

6-amino-7-(2,6-dibromoanilino)-3H-quinazolin-4-one (PubChem CID 136697016) has the molecular formula C14H10Br2N4O and a molecular weight of 410.07 g/mol. Its IUPAC name is 6-amino-7-(2,6-dibromoanilino)-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-amino-7-(2,6-dibromoanilino)-3H-quinazolin-4-one
PubChem CID136697016
Molecular FormulaC14H10Br2N4O
Molecular Weight410.07 g/mol
Exact Mass407.92
IUPAC Name6-amino-7-(2,6-dibromoanilino)-3H-quinazolin-4-one
SMILESNc1cc2c(=O)[nH]cnc2cc1Nc1c(Br)cccc1Br
InChIInChI=1S/C14H10Br2N4O/c15-8-2-1-3-9(16)13(8)20-12-5-11-7(4-10(12)17)14(21)19-6-18-11/h1-6,20H,17H2,(H,18,19,21)
InChIKeyROXXNQOJULSIHX-UHFFFAOYSA-N
XLogP3.77
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.07
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-amino-7-(3-bromo-4-fluoroanilino)-3H-quinazolin-4-one
CID 136739072
6-amino-7-(2-chloro-4-iodoanilino)-3H-quinazolin-4-one
CID 136716829
6-amino-7-[(4-hydroxy-2-methylbutan-2-yl)amino]-3H-quinazolin-4-one
CID 136984779
6-amino-7-(3-methylbut-2-enylamino)-3H-quinazolin-4-one
CID 136987739
5-[(6-amino-4-oxo-3H-quinazolin-7-yl)amino]pentanamide
CID 136880867
6-amino-7-[[(3S)-3-hydroxybutyl]amino]-3H-quinazolin-4-one
CID 136751771
6-amino-7-(2-cyclobutylethylamino)-3H-quinazolin-4-one
CID 136930473
6-amino-7-(2-ethylsulfinylethylamino)-3H-quinazolin-4-one
CID 136969146
6-amino-7-(3-pyrazol-1-ylpropylamino)-3H-quinazolin-4-one
CID 136824777
6-amino-7-(thian-3-ylamino)-3H-quinazolin-4-one
CID 136952215
7-bromo-6-methylsulfanyl-3H-quinazolin-4-one
CID 135745151
6-amino-7-[(1-methylpyrrolidin-2-yl)methylamino]-3H-quinazolin-4-one
CID 136731490

Frequently Asked Questions

What is the IUPAC name of 6-amino-7-(2,6-dibromoanilino)-3H-quinazolin-4-one?
The IUPAC name of 6-amino-7-(2,6-dibromoanilino)-3H-quinazolin-4-one (CID 136697016) is 6-amino-7-(2,6-dibromoanilino)-3H-quinazolin-4-one.
What is the SMILES notation for 6-amino-7-(2,6-dibromoanilino)-3H-quinazolin-4-one?
The canonical SMILES for 6-amino-7-(2,6-dibromoanilino)-3H-quinazolin-4-one is Nc1cc2c(=O)[nH]cnc2cc1Nc1c(Br)cccc1Br.
What is the InChIKey of 6-amino-7-(2,6-dibromoanilino)-3H-quinazolin-4-one?
The InChIKey is ROXXNQOJULSIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2N4O/c15-8-2-1-3-9(16)13(8)20-12-5-11-7(4-10(12)17)14(21)19-6-18-11/h1-6,20H,17H2,(H,18,19,21).
What are the key properties of 6-amino-7-(2,6-dibromoanilino)-3H-quinazolin-4-one?
6-amino-7-(2,6-dibromoanilino)-3H-quinazolin-4-one has a molecular weight of 410.07 g/mol, XLogP of 3.77, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-(2,6-dibromoanilino)-3H-quinazolin-4-one is sourced from PubChem (CID 136697016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).